(2R)-2-[[2-(4-methoxyphenyl)pyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide

C18H21F3N4O2 — CID 59374463

IUPAC(2R)-2-[[2-(4-methoxyphenyl)pyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide
SMILESCOc1ccc(-c2nccc(N[C@@H](C(=O)NCC(F)(F)F)C(C)C)n2)cc1
InChIInChI=1S/C18H21F3N4O2/c1-11(2)15(17(26)23-10-18(19,20)21)24-14-8-9-22-16(25-14)12-4-6-13(27-3)7-5-12/h4-9,11,15H,10H2,1-3H3,(H,23,26)(H,22,24,25)/t15-/m1/s1
InChIKeyYZMNINJTZBJYLO-OAHLLOKOSA-N
MW382.39 g/mol
LogP3.27
Rot. Bonds7

About (2R)-2-[[2-(4-methoxyphenyl)pyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide

(2R)-2-[[2-(4-methoxyphenyl)pyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide (PubChem CID 59374463) has the molecular formula C18H21F3N4O2 and a molecular weight of 382.39 g/mol. Its IUPAC name is (2R)-2-[[2-(4-methoxyphenyl)pyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide.

Molecular Properties

Compound Name(2R)-2-[[2-(4-methoxyphenyl)pyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide
PubChem CID59374463
Molecular FormulaC18H21F3N4O2
Molecular Weight382.39 g/mol
Exact Mass382.16
IUPAC Name(2R)-2-[[2-(4-methoxyphenyl)pyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide
SMILESCOc1ccc(-c2nccc(N[C@@H](C(=O)NCC(F)(F)F)C(C)C)n2)cc1
InChIInChI=1S/C18H21F3N4O2/c1-11(2)15(17(26)23-10-18(19,20)21)24-14-8-9-22-16(25-14)12-4-6-13(27-3)7-5-12/h4-9,11,15H,10H2,1-3H3,(H,23,26)(H,22,24,25)/t15-/m1/s1
InChIKeyYZMNINJTZBJYLO-OAHLLOKOSA-N
XLogP3.27
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.39
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(4-methoxyphenyl)pyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide?
The IUPAC name of (2R)-2-[[2-(4-methoxyphenyl)pyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide (CID 59374463) is (2R)-2-[[2-(4-methoxyphenyl)pyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide.
What is the SMILES notation for (2R)-2-[[2-(4-methoxyphenyl)pyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide?
The canonical SMILES for (2R)-2-[[2-(4-methoxyphenyl)pyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide is COc1ccc(-c2nccc(N[C@@H](C(=O)NCC(F)(F)F)C(C)C)n2)cc1.
What is the InChIKey of (2R)-2-[[2-(4-methoxyphenyl)pyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide?
The InChIKey is YZMNINJTZBJYLO-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H21F3N4O2/c1-11(2)15(17(26)23-10-18(19,20)21)24-14-8-9-22-16(25-14)12-4-6-13(27-3)7-5-12/h4-9,11,15H,10H2,1-3H3,(H,23,26)(H,22,24,25)/t15-/m1/s1.
What are the key properties of (2R)-2-[[2-(4-methoxyphenyl)pyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide?
(2R)-2-[[2-(4-methoxyphenyl)pyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide has a molecular weight of 382.39 g/mol, XLogP of 3.27, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-(4-methoxyphenyl)pyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide is sourced from PubChem (CID 59374463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).